REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2edv_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGVRH TVKIDKDTLL QDYGFHISES LPLTVVAVTA GGSAHGKLFP DATA SEQUENCE GDQILQMNNE PAEDLSWERA VDILREAEDS LSITVVRCTS SGPSSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 1 G C 0.000 174.896 174.900 -0.007 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 2 S N 2.580 118.275 115.700 -0.009 0.000 2.498 2 S HA 0.361 4.825 4.470 -0.010 0.000 0.314 2 S C -0.502 174.090 174.600 -0.014 0.000 1.141 2 S CA 0.764 58.957 58.200 -0.011 0.000 1.087 2 S CB 0.192 63.385 63.200 -0.013 0.000 1.178 2 S HN 0.100 8.404 8.310 -0.009 0.000 0.533 3 S N 3.002 118.694 115.700 -0.013 0.000 2.556 3 S HA 0.188 4.647 4.470 -0.017 0.000 0.271 3 S C -0.534 174.058 174.600 -0.013 0.000 1.135 3 S CA -0.347 57.845 58.200 -0.014 0.000 0.858 3 S CB 1.717 64.910 63.200 -0.011 0.000 1.114 3 S HN 0.079 8.382 8.310 -0.011 0.000 0.468 4 G N 0.979 109.770 108.800 -0.015 0.000 2.450 4 G HA2 -0.005 3.949 3.960 -0.010 0.000 0.273 4 G HA3 -0.005 3.947 3.960 -0.013 0.000 0.273 4 G C -1.938 172.954 174.900 -0.014 0.000 1.221 4 G CA 0.004 45.096 45.100 -0.013 0.000 0.900 4 G HN -0.140 8.140 8.290 -0.017 0.000 0.483 5 S N 1.603 117.296 115.700 -0.012 0.000 2.643 5 S HA -0.145 4.320 4.470 -0.009 0.000 0.310 5 S C 1.082 175.673 174.600 -0.016 0.000 1.253 5 S CA 0.688 58.881 58.200 -0.012 0.000 1.047 5 S CB 0.723 63.918 63.200 -0.009 0.000 0.767 5 S HN 0.091 8.395 8.310 -0.011 0.000 0.498 6 S N 3.698 119.390 115.700 -0.013 0.000 2.380 6 S HA -0.218 4.243 4.470 -0.016 0.000 0.229 6 S C 0.963 175.550 174.600 -0.021 0.000 1.043 6 S CA 1.839 60.030 58.200 -0.015 0.000 1.038 6 S CB 0.307 63.501 63.200 -0.010 0.000 0.872 6 S HN 0.253 8.557 8.310 -0.010 0.000 0.456 7 G N 1.118 109.907 108.800 -0.018 0.000 2.138 7 G HA2 -0.240 3.930 3.960 -0.013 0.000 0.244 7 G HA3 -0.240 3.710 3.960 -0.017 0.000 0.244 7 G C -1.591 173.276 174.900 -0.055 0.000 1.166 7 G CA -0.174 44.913 45.100 -0.023 0.000 0.902 7 G HN -0.087 8.189 8.290 -0.013 0.006 0.460 8 V N 3.565 123.424 119.914 -0.092 0.000 2.612 8 V HA 0.221 4.250 4.120 -0.151 0.000 0.301 8 V C -0.677 175.211 176.094 -0.342 0.000 1.046 8 V CA -1.886 60.291 62.300 -0.205 0.000 0.946 8 V CB 2.872 34.548 31.823 -0.246 0.000 1.003 8 V HN -0.384 7.773 8.190 -0.055 0.000 0.459 9 R N 6.511 126.822 120.500 -0.314 0.000 2.390 9 R HA 0.102 4.490 4.340 -0.171 -0.150 0.291 9 R C -0.742 175.309 176.300 -0.414 0.000 1.070 9 R CA 0.285 56.231 56.100 -0.256 0.000 1.014 9 R CB 0.434 30.660 30.300 -0.125 0.000 1.007 9 R HN 0.386 8.513 8.270 -0.238 0.000 0.466 10 H N 7.201 126.266 119.070 -0.008 0.000 2.906 10 H HA 0.352 4.903 4.556 -0.007 0.000 0.324 10 H C -0.977 174.343 175.328 -0.013 0.000 0.973 10 H CA -1.194 54.849 56.048 -0.009 0.000 1.321 10 H CB 2.567 32.324 29.762 -0.008 0.000 1.535 10 H HN 0.823 9.095 8.280 -0.013 0.000 0.518 11 T N 7.125 121.739 114.554 0.100 0.000 2.723 11 T HA 0.023 4.396 4.350 0.038 0.000 0.297 11 T C -0.939 173.788 174.700 0.045 0.000 0.925 11 T CA 0.595 62.726 62.100 0.052 0.000 1.030 11 T CB 0.193 69.081 68.868 0.033 0.000 0.905 11 T HN 0.360 8.661 8.240 0.102 0.000 0.502 12 V N 3.324 123.251 119.914 0.023 0.000 2.735 12 V HA 0.396 4.526 4.120 0.017 0.000 0.310 12 V C -2.058 174.041 176.094 0.007 0.000 1.061 12 V CA -2.863 59.442 62.300 0.008 0.000 0.913 12 V CB 2.715 34.529 31.823 -0.015 0.000 1.005 12 V HN 0.392 8.590 8.190 0.012 0.000 0.428 13 K N 4.274 124.687 120.400 0.022 0.000 2.098 13 K HA 0.637 5.186 4.320 0.049 -0.200 0.261 13 K C -1.026 175.607 176.600 0.056 0.000 0.987 13 K CA -1.298 55.014 56.287 0.042 0.000 0.916 13 K CB 1.579 34.103 32.500 0.039 0.000 1.039 13 K HN 0.175 8.438 8.250 0.022 0.000 0.455 14 I N 1.297 121.930 120.570 0.104 0.000 3.042 14 I HA 0.277 4.504 4.170 0.095 0.000 0.310 14 I C -2.133 174.035 176.117 0.085 0.000 1.117 14 I CA -2.204 59.183 61.300 0.144 0.000 1.003 14 I CB 4.310 42.496 38.000 0.310 0.000 1.228 14 I HN 0.518 8.697 8.210 0.123 0.104 0.443 15 D N 0.515 120.870 120.400 -0.075 0.000 2.655 15 D HA 0.273 4.669 4.640 -0.407 0.000 0.229 15 D C -1.356 174.558 176.300 -0.643 0.000 1.229 15 D CA -0.610 53.185 54.000 -0.342 0.000 0.807 15 D CB 4.169 44.863 40.800 -0.177 0.000 1.514 15 D HN 0.026 8.380 8.370 -0.026 0.000 0.444 16 K N 2.058 121.907 120.400 -0.918 0.000 2.237 16 K HA -0.162 3.888 4.320 -0.739 -0.173 0.270 16 K C -1.052 175.366 176.600 -0.304 0.000 1.015 16 K CA 0.257 56.122 56.287 -0.703 0.000 0.949 16 K CB 0.899 33.071 32.500 -0.547 0.000 0.976 16 K HN 0.328 8.076 8.250 -0.837 0.000 0.472 17 D N 4.529 124.815 120.400 -0.191 0.000 2.340 17 D HA 0.180 4.748 4.640 -0.121 0.000 0.251 17 D C 0.149 176.399 176.300 -0.083 0.000 1.080 17 D CA -0.904 53.026 54.000 -0.117 0.000 0.971 17 D CB 2.586 43.336 40.800 -0.083 0.000 1.137 17 D HN 0.242 8.399 8.370 -0.177 0.107 0.475 18 T N 2.475 116.991 114.554 -0.064 0.000 3.037 18 T HA -0.056 4.267 4.350 -0.045 0.000 0.251 18 T C -0.029 174.652 174.700 -0.032 0.000 1.079 18 T CA 2.022 64.094 62.100 -0.045 0.000 1.067 18 T CB 0.571 69.414 68.868 -0.042 0.000 0.948 18 T HN 0.072 8.272 8.240 -0.066 0.000 0.496 19 L N 0.459 121.663 121.223 -0.031 0.000 2.467 19 L HA 0.129 4.460 4.340 -0.016 0.000 0.213 19 L C -0.086 176.777 176.870 -0.012 0.000 1.053 19 L CA 1.861 56.689 54.840 -0.020 0.000 0.847 19 L CB 0.958 43.005 42.059 -0.020 0.000 1.075 19 L HN -0.003 8.540 8.230 -0.040 -0.336 0.479 20 L N -0.287 120.925 121.223 -0.017 0.000 2.591 20 L HA -0.034 4.311 4.340 0.008 0.000 0.228 20 L C -0.519 176.349 176.870 -0.004 0.000 1.133 20 L CA 0.095 54.932 54.840 -0.005 0.000 0.880 20 L CB 0.097 42.151 42.059 -0.008 0.000 1.033 20 L HN -0.637 7.760 8.230 -0.029 -0.184 0.450 21 Q N -3.491 116.301 119.800 -0.014 0.000 2.395 21 Q HA -0.449 4.014 4.340 -0.017 -0.133 0.326 21 Q C -1.056 174.947 176.000 0.005 0.000 1.302 21 Q CA 1.330 57.129 55.803 -0.006 0.000 0.949 21 Q CB -2.205 26.536 28.738 0.006 0.000 1.204 21 Q HN -0.000 8.187 8.270 -0.022 0.070 0.444 22 D N -3.890 116.502 120.400 -0.013 0.000 2.671 22 D HA 0.133 4.823 4.640 0.084 0.000 0.273 22 D C -1.485 174.817 176.300 0.003 0.000 1.264 22 D CA -0.484 53.521 54.000 0.008 0.000 0.788 22 D CB 2.667 43.421 40.800 -0.077 0.000 1.324 22 D HN -0.749 7.593 8.370 -0.041 0.003 0.424 23 Y N 1.305 121.496 120.300 -0.182 0.000 2.581 23 Y HA 0.147 4.865 4.550 -0.025 -0.183 0.346 23 Y C 1.107 176.992 175.900 -0.025 0.000 1.147 23 Y CA -0.186 57.862 58.100 -0.088 0.000 1.353 23 Y CB -1.164 37.246 38.460 -0.083 0.000 1.187 23 Y HN 0.459 8.846 8.280 0.177 0.000 0.505 24 G N -0.436 108.365 108.800 0.002 0.000 5.266 24 G HA2 -0.447 3.512 3.960 -0.001 0.000 0.262 24 G HA3 -0.447 3.581 3.960 0.113 0.000 0.262 24 G C -0.629 174.263 174.900 -0.014 0.000 1.359 24 G CA 1.026 46.145 45.100 0.031 0.000 0.955 24 G HN -0.114 8.017 8.290 -0.050 0.129 0.754 25 F N 2.896 122.794 119.950 -0.087 0.000 2.375 25 F HA 0.425 5.080 4.527 0.024 -0.114 0.313 25 F C -1.455 174.215 175.800 -0.217 0.000 1.176 25 F CA -1.011 56.952 58.000 -0.061 0.000 1.142 25 F CB 1.566 40.572 39.000 0.011 0.000 1.275 25 F HN -0.268 8.323 8.300 0.564 0.048 0.544 26 H N -2.936 116.040 119.070 -0.157 0.000 2.896 26 H HA 0.306 4.599 4.556 -0.438 0.000 0.318 26 H C -0.700 174.572 175.328 -0.092 0.000 1.409 26 H CA -1.389 54.514 56.048 -0.242 0.000 1.328 26 H CB 4.128 33.858 29.762 -0.053 0.000 1.940 26 H HN 0.266 8.754 8.280 0.346 0.000 0.665 27 I N -7.148 113.502 120.570 0.132 0.000 2.752 27 I HA 0.323 4.636 4.170 0.238 0.000 0.295 27 I C -1.609 174.639 176.117 0.217 0.000 1.219 27 I CA -1.494 59.930 61.300 0.207 0.000 1.030 27 I CB 3.250 41.378 38.000 0.213 0.000 1.259 27 I HN -0.036 8.272 8.210 0.164 0.000 0.423 28 S N 2.191 117.984 115.700 0.155 0.000 2.585 28 S HA -0.109 4.345 4.470 -0.027 0.000 0.273 28 S C 0.784 175.301 174.600 -0.138 0.000 1.339 28 S CA -0.623 57.585 58.200 0.015 0.000 1.028 28 S CB 1.331 64.535 63.200 0.007 0.000 0.906 28 S HN 0.229 8.640 8.310 0.169 0.000 0.528 29 E N 4.705 124.602 120.200 -0.506 0.000 2.285 29 E HA -0.161 2.607 4.350 -2.637 0.000 0.194 29 E C 0.135 176.419 176.600 -0.527 0.000 0.997 29 E CA 0.786 56.468 56.400 -1.197 0.000 0.845 29 E CB 0.209 29.227 29.700 -1.136 0.000 0.782 29 E HN 0.504 8.644 8.360 -0.368 0.000 0.491 30 S N 0.395 115.956 115.700 -0.232 0.000 2.580 30 S HA -0.190 4.218 4.470 -0.105 0.000 0.261 30 S C 1.119 175.733 174.600 0.024 0.000 1.366 30 S CA 1.014 59.162 58.200 -0.086 0.000 0.996 30 S CB 0.639 63.811 63.200 -0.046 0.000 0.902 30 S HN -0.721 7.424 8.310 -0.215 0.036 0.566 31 L N 1.331 122.579 121.223 0.041 0.000 1.994 31 L HA -0.076 4.338 4.340 0.122 0.000 0.208 31 L C -0.971 175.951 176.870 0.087 0.000 1.071 31 L CA 3.440 58.328 54.840 0.081 0.000 0.745 31 L CB -1.187 40.905 42.059 0.054 0.000 0.892 31 L HN 0.327 8.566 8.230 0.014 0.000 0.431 32 P HA -0.005 4.452 4.420 0.061 0.000 0.259 32 P C -1.163 176.186 177.300 0.082 0.000 1.635 32 P CA -0.936 62.201 63.100 0.062 0.000 1.199 32 P CB -1.574 30.152 31.700 0.043 0.000 1.850 33 L N 4.459 125.748 121.223 0.110 0.000 2.737 33 L HA -0.180 4.262 4.340 0.169 0.000 0.275 33 L C -0.553 176.392 176.870 0.125 0.000 1.179 33 L CA 0.941 55.867 54.840 0.142 0.000 0.970 33 L CB -0.603 41.547 42.059 0.151 0.000 1.268 33 L HN -0.398 7.872 8.230 0.109 0.025 0.485 34 T N 5.943 120.575 114.554 0.130 0.000 2.881 34 T HA 0.322 4.864 4.350 0.115 -0.123 0.291 34 T C -0.215 174.578 174.700 0.154 0.000 0.990 34 T CA -0.816 61.356 62.100 0.120 0.000 0.976 34 T CB 2.420 71.339 68.868 0.085 0.000 0.970 34 T HN -0.305 8.015 8.240 0.133 0.000 0.438 35 V N 9.154 129.177 119.914 0.180 0.000 2.555 35 V HA -0.382 4.093 4.120 0.334 -0.155 0.299 35 V C 0.823 177.028 176.094 0.186 0.000 1.012 35 V CA 2.088 64.529 62.300 0.236 0.000 1.180 35 V CB -0.834 31.113 31.823 0.207 0.000 0.887 35 V HN 0.098 8.382 8.190 0.156 0.000 0.476 36 V N 4.959 124.988 119.914 0.191 0.000 2.949 36 V HA 0.128 4.308 4.120 0.100 0.000 0.245 36 V C -0.714 175.452 176.094 0.120 0.000 1.086 36 V CA 0.778 63.152 62.300 0.123 0.000 1.097 36 V CB 0.892 32.763 31.823 0.079 0.000 0.762 36 V HN 0.024 8.357 8.190 0.239 0.000 0.470 37 A N -1.261 121.672 122.820 0.189 0.000 2.520 37 A HA 0.240 4.637 4.320 0.129 0.000 0.298 37 A C -2.643 175.108 177.584 0.279 0.000 1.051 37 A CA -0.320 51.830 52.037 0.188 0.000 0.690 37 A CB 2.561 21.622 19.000 0.101 0.000 1.281 37 A HN -0.686 7.622 8.150 0.263 0.000 0.402 38 V N 2.290 122.302 119.914 0.162 0.000 2.419 38 V HA 0.248 4.500 4.120 0.220 0.000 0.287 38 V C -0.622 175.494 176.094 0.037 0.000 1.017 38 V CA -1.949 60.408 62.300 0.095 0.000 0.844 38 V CB 2.175 33.928 31.823 -0.117 0.000 1.011 38 V HN 0.280 8.535 8.190 0.108 0.000 0.429 39 T N 7.409 122.020 114.554 0.096 0.000 2.923 39 T HA -0.240 4.159 4.350 0.082 0.000 0.309 39 T C -0.302 174.409 174.700 0.019 0.000 1.059 39 T CA 1.230 63.370 62.100 0.067 0.000 1.133 39 T CB 1.519 70.427 68.868 0.065 0.000 1.053 39 T HN -0.195 8.135 8.240 0.149 0.000 0.530 40 A N 6.493 129.328 122.820 0.024 0.000 2.910 40 A HA 0.115 4.432 4.320 -0.005 0.000 0.316 40 A C -0.265 177.348 177.584 0.048 0.000 1.493 40 A CA -0.256 51.794 52.037 0.022 0.000 1.150 40 A CB -1.551 17.465 19.000 0.026 0.000 1.159 40 A HN 0.393 8.564 8.150 0.035 0.000 0.526 41 G N 1.351 110.207 108.800 0.093 0.000 2.159 41 G HA2 -0.222 3.823 3.960 0.141 0.000 0.170 41 G HA3 -0.222 3.755 3.960 0.028 0.000 0.170 41 G C -0.687 174.166 174.900 -0.079 0.000 1.007 41 G CA -0.363 44.769 45.100 0.053 0.000 0.672 41 G HN -0.227 8.145 8.290 0.137 0.000 0.507 42 G N 0.200 108.985 108.800 -0.025 0.000 3.137 42 G HA2 0.190 4.093 3.960 -0.096 0.000 0.163 42 G HA3 0.190 4.140 3.960 -0.018 0.000 0.163 42 G C 0.542 175.377 174.900 -0.108 0.000 1.602 42 G CA -0.413 44.647 45.100 -0.066 0.000 1.067 42 G HN -0.636 7.686 8.290 0.053 0.000 0.568 43 S N 1.052 116.738 115.700 -0.024 0.000 2.371 43 S HA -0.064 4.372 4.470 -0.057 0.000 0.221 43 S C 0.520 175.194 174.600 0.123 0.000 1.036 43 S CA 3.139 61.341 58.200 0.004 0.000 0.965 43 S CB 0.223 63.416 63.200 -0.011 0.000 0.845 43 S HN 0.114 8.422 8.310 -0.003 0.000 0.475 44 A N -1.828 121.086 122.820 0.156 0.000 2.476 44 A HA 0.097 4.470 4.320 0.088 0.000 0.263 44 A C -1.443 176.179 177.584 0.064 0.000 1.342 44 A CA -0.855 51.253 52.037 0.119 0.000 0.926 44 A CB -0.913 18.184 19.000 0.161 0.000 1.019 44 A HN -0.204 8.035 8.150 0.149 0.000 0.515 45 H N -1.562 117.466 119.070 -0.070 0.000 3.091 45 H HA 0.014 4.652 4.556 -0.164 -0.181 0.289 45 H C 2.000 177.252 175.328 -0.126 0.000 0.995 45 H CA -0.071 55.910 56.048 -0.112 0.000 1.461 45 H CB -0.865 28.862 29.762 -0.059 0.000 1.510 45 H HN -0.915 7.476 8.280 0.366 0.108 0.546 46 G N 7.702 116.259 108.800 -0.405 0.000 3.078 46 G HA2 -0.569 3.303 3.960 -0.146 0.000 0.227 46 G HA3 -0.569 3.228 3.960 -0.271 0.000 0.227 46 G C 0.027 174.864 174.900 -0.105 0.000 1.306 46 G CA 1.365 46.308 45.100 -0.261 0.000 0.841 46 G HN 0.544 8.539 8.290 -0.491 0.000 0.530 47 K N 1.094 121.386 120.400 -0.179 0.000 2.127 47 K HA -0.361 3.915 4.320 -0.074 0.000 0.212 47 K C 0.087 176.659 176.600 -0.048 0.000 1.050 47 K CA 2.100 58.333 56.287 -0.090 0.000 0.929 47 K CB 0.240 32.695 32.500 -0.074 0.000 0.715 47 K HN -0.106 7.874 8.250 -0.293 0.094 0.457 48 L N -4.596 116.557 121.223 -0.118 0.000 2.283 48 L HA 0.130 4.496 4.340 0.043 0.000 0.259 48 L C -2.187 174.612 176.870 -0.118 0.000 1.027 48 L CA -1.114 53.681 54.840 -0.076 0.000 0.828 48 L CB 3.781 45.680 42.059 -0.266 0.000 1.380 48 L HN -0.773 7.320 8.230 -0.203 0.015 0.425 49 F N -4.082 115.861 119.950 -0.012 0.000 2.654 49 F HA 0.270 4.824 4.527 0.045 0.000 0.308 49 F C -2.349 173.485 175.800 0.056 0.000 1.108 49 F CA -2.379 55.638 58.000 0.028 0.000 0.957 49 F CB 3.333 42.338 39.000 0.009 0.000 1.309 49 F HN -0.126 8.276 8.300 0.169 0.000 0.446 50 P HA -0.014 4.576 4.420 0.170 -0.068 0.268 50 P C -0.781 176.614 177.300 0.159 0.000 1.282 50 P CA 0.388 63.596 63.100 0.181 0.000 0.880 50 P CB -1.251 30.539 31.700 0.150 0.000 0.971 51 G N 5.161 114.042 108.800 0.135 0.000 3.254 51 G HA2 -0.195 3.815 3.960 0.082 0.000 0.219 51 G HA3 -0.195 3.820 3.960 0.091 0.000 0.219 51 G C -0.711 174.241 174.900 0.087 0.000 0.964 51 G CA -0.034 45.125 45.100 0.098 0.000 0.823 51 G HN -0.063 8.312 8.290 0.142 0.000 0.579 52 D N 1.024 121.486 120.400 0.103 0.000 2.354 52 D HA 0.128 4.809 4.640 0.068 0.000 0.247 52 D C -1.965 174.381 176.300 0.076 0.000 1.138 52 D CA 0.575 54.625 54.000 0.083 0.000 0.958 52 D CB 1.142 41.995 40.800 0.088 0.000 1.144 52 D HN -0.688 7.760 8.370 0.130 0.000 0.458 53 Q N 0.041 119.877 119.800 0.060 0.000 2.357 53 Q HA 0.303 4.802 4.340 0.073 -0.115 0.266 53 Q C 0.037 176.068 176.000 0.053 0.000 1.021 53 Q CA -1.244 54.594 55.803 0.059 0.000 0.784 53 Q CB 2.157 30.923 28.738 0.046 0.000 1.243 53 Q HN 0.318 8.619 8.270 0.052 0.000 0.465 54 I N 5.701 126.311 120.570 0.067 0.000 2.845 54 I HA -0.402 3.923 4.170 0.040 -0.131 0.296 54 I C -0.519 175.624 176.117 0.043 0.000 1.216 54 I CA 2.607 63.942 61.300 0.057 0.000 1.438 54 I CB -0.170 37.882 38.000 0.087 0.000 1.342 54 I HN 0.078 8.341 8.210 0.088 0.000 0.577 55 L N 4.183 125.424 121.223 0.028 0.000 2.685 55 L HA 0.305 4.659 4.340 0.023 0.000 0.235 55 L C -0.438 176.443 176.870 0.018 0.000 1.070 55 L CA -0.279 54.573 54.840 0.020 0.000 0.888 55 L CB 1.623 43.687 42.059 0.009 0.000 1.203 55 L HN 0.456 8.700 8.230 0.024 0.000 0.499 56 Q N -2.107 117.705 119.800 0.019 0.000 2.377 56 Q HA 0.656 5.194 4.340 0.016 -0.188 0.279 56 Q C -2.112 173.901 176.000 0.021 0.000 1.049 56 Q CA -0.860 54.952 55.803 0.017 0.000 0.825 56 Q CB 4.635 33.380 28.738 0.011 0.000 1.401 56 Q HN -0.717 7.565 8.270 0.019 0.000 0.404 57 M N 4.235 123.846 119.600 0.018 0.000 2.149 57 M HA 0.162 4.659 4.480 0.029 0.000 0.273 57 M C -1.083 175.223 176.300 0.010 0.000 0.972 57 M CA -0.813 54.499 55.300 0.020 0.000 0.984 57 M CB 2.073 34.684 32.600 0.018 0.000 1.699 57 M HN 0.065 8.363 8.290 0.014 0.000 0.462 58 N N 7.134 125.844 118.700 0.017 0.000 2.738 58 N HA -0.478 4.276 4.740 0.023 0.000 0.249 58 N C -0.833 174.683 175.510 0.009 0.000 1.047 58 N CA 1.474 54.532 53.050 0.014 0.000 0.707 58 N CB -0.773 37.716 38.487 0.003 0.000 0.937 58 N HN 0.567 8.963 8.380 0.026 0.000 0.545 59 N N -5.582 113.124 118.700 0.011 0.000 2.756 59 N HA -0.444 4.301 4.740 0.008 0.000 0.248 59 N C -1.831 173.681 175.510 0.004 0.000 1.062 59 N CA 1.733 54.788 53.050 0.008 0.000 0.696 59 N CB -1.046 37.445 38.487 0.007 0.000 0.946 59 N HN 0.102 8.490 8.380 0.014 0.000 0.548 60 E N -3.734 116.468 120.200 0.004 0.000 2.331 60 E HA 0.443 4.794 4.350 0.002 0.000 0.275 60 E C -2.291 174.312 176.600 0.006 0.000 0.895 60 E CA -2.642 53.760 56.400 0.002 0.000 0.753 60 E CB 2.917 32.616 29.700 -0.003 0.000 1.216 60 E HN -0.304 8.060 8.360 0.007 0.000 0.434 61 P HA 0.026 4.452 4.420 0.009 0.000 0.271 61 P C -1.019 176.289 177.300 0.013 0.000 1.233 61 P CA 0.149 63.254 63.100 0.009 0.000 0.764 61 P CB 0.144 31.848 31.700 0.007 0.000 0.825 62 A N 5.949 128.780 122.820 0.018 0.000 1.933 62 A HA -0.299 4.038 4.320 0.028 0.000 0.218 62 A C 2.196 179.797 177.584 0.028 0.000 1.175 62 A CA 2.541 54.595 52.037 0.027 0.000 0.628 62 A CB 0.068 19.088 19.000 0.033 0.000 0.814 62 A HN 0.078 8.238 8.150 0.017 0.000 0.444 63 E N -0.800 119.414 120.200 0.023 0.000 2.049 63 E HA -0.375 3.991 4.350 0.026 0.000 0.198 63 E C 0.222 176.836 176.600 0.022 0.000 1.007 63 E CA 2.606 59.019 56.400 0.022 0.000 0.809 63 E CB -1.176 28.534 29.700 0.016 0.000 0.749 63 E HN 0.217 8.574 8.360 0.019 0.015 0.450 64 D N -2.204 118.206 120.400 0.017 0.000 2.325 64 D HA -0.051 4.599 4.640 0.017 0.000 0.234 64 D C -1.422 174.887 176.300 0.016 0.000 1.122 64 D CA -0.281 53.728 54.000 0.015 0.000 0.850 64 D CB -0.402 40.404 40.800 0.010 0.000 0.921 64 D HN -0.104 8.275 8.370 0.015 0.000 0.513 65 L N -1.599 119.637 121.223 0.021 0.000 2.409 65 L HA 0.333 4.681 4.340 0.012 0.000 0.272 65 L C -2.205 174.690 176.870 0.041 0.000 0.980 65 L CA -0.500 54.352 54.840 0.020 0.000 0.826 65 L CB 1.927 43.992 42.059 0.010 0.000 1.268 65 L HN -0.583 7.423 8.230 0.025 0.239 0.407 66 S N 2.870 118.600 115.700 0.050 0.000 2.664 66 S HA 0.367 4.905 4.470 0.113 0.000 0.304 66 S C 0.207 174.884 174.600 0.129 0.000 1.099 66 S CA -1.975 56.288 58.200 0.104 0.000 1.003 66 S CB 2.412 65.683 63.200 0.119 0.000 1.092 66 S HN -0.199 8.130 8.310 0.031 0.000 0.525 67 W N 4.918 126.221 121.300 0.005 0.000 2.277 67 W HA -0.566 4.095 4.660 0.002 0.000 0.327 67 W C 0.618 177.131 176.519 -0.011 0.000 1.284 67 W CA 5.922 63.267 57.345 -0.000 0.000 1.277 67 W CB 0.261 29.722 29.460 0.001 0.000 1.141 67 W HN 0.911 9.293 8.180 0.336 0.000 0.482 68 E N -1.503 118.739 120.200 0.070 0.000 2.086 68 E HA -0.589 3.207 4.350 -0.923 0.000 0.200 68 E C 2.100 178.490 176.600 -0.350 0.000 1.012 68 E CA 3.187 59.411 56.400 -0.293 0.000 0.812 68 E CB -0.519 29.236 29.700 0.092 0.000 0.743 68 E HN 0.292 8.958 8.360 0.507 -0.002 0.453 69 R N -0.966 119.433 120.500 -0.168 0.000 2.092 69 R HA -0.241 4.016 4.340 -0.139 0.000 0.231 69 R C 2.201 178.384 176.300 -0.196 0.000 1.119 69 R CA 2.125 58.139 56.100 -0.143 0.000 0.970 69 R CB -0.558 29.703 30.300 -0.064 0.000 0.864 69 R HN -0.243 7.901 8.270 -0.069 0.085 0.440 70 A N -0.310 122.378 122.820 -0.220 0.000 1.902 70 A HA -0.209 4.022 4.320 -0.149 0.000 0.217 70 A C 2.099 179.481 177.584 -0.337 0.000 1.181 70 A CA 2.979 54.884 52.037 -0.221 0.000 0.623 70 A CB -0.849 18.060 19.000 -0.152 0.000 0.818 70 A HN 0.011 7.967 8.150 -0.189 0.081 0.443 71 V N -2.750 116.828 119.914 -0.560 0.000 2.546 71 V HA -0.481 3.336 4.120 -0.505 0.000 0.254 71 V C 1.765 177.648 176.094 -0.352 0.000 1.076 71 V CA 3.358 65.318 62.300 -0.568 0.000 1.087 71 V CB -1.132 30.171 31.823 -0.867 0.000 0.674 71 V HN 0.440 8.193 8.190 -0.729 0.000 0.470 72 D N -0.965 119.263 120.400 -0.287 0.000 2.249 72 D HA -0.042 4.494 4.640 -0.173 0.000 0.205 72 D C 2.199 178.406 176.300 -0.155 0.000 0.962 72 D CA 2.258 56.146 54.000 -0.188 0.000 0.860 72 D CB 0.356 41.068 40.800 -0.148 0.000 0.955 72 D HN -0.577 7.458 8.370 -0.310 0.149 0.505 73 I N 0.523 120.992 120.570 -0.168 0.000 2.500 73 I HA -0.361 3.752 4.170 -0.094 0.000 0.252 73 I C 1.675 177.685 176.117 -0.178 0.000 1.142 73 I CA 2.921 64.142 61.300 -0.131 0.000 1.451 73 I CB 0.223 38.161 38.000 -0.104 0.000 1.093 73 I HN -0.416 7.547 8.210 -0.196 0.130 0.430 74 L N -1.306 119.744 121.223 -0.289 0.000 2.093 74 L HA -0.410 3.536 4.340 -0.658 0.000 0.208 74 L C 1.426 178.050 176.870 -0.411 0.000 1.085 74 L CA 3.411 57.930 54.840 -0.536 0.000 0.755 74 L CB -0.410 41.288 42.059 -0.602 0.000 0.904 74 L HN 0.315 8.376 8.230 -0.281 0.000 0.435 75 R N -3.310 117.070 120.500 -0.201 0.000 2.100 75 R HA -0.247 4.095 4.340 0.004 0.000 0.220 75 R C 1.795 178.091 176.300 -0.007 0.000 1.091 75 R CA 2.550 58.613 56.100 -0.062 0.000 0.986 75 R CB -0.569 29.690 30.300 -0.068 0.000 0.888 75 R HN -0.824 7.306 8.270 -0.211 0.014 0.444 76 E N -0.255 119.923 120.200 -0.037 0.000 2.058 76 E HA -0.271 4.075 4.350 -0.007 0.000 0.194 76 E C 0.447 177.066 176.600 0.030 0.000 0.997 76 E CA 1.811 58.205 56.400 -0.010 0.000 0.801 76 E CB 0.230 29.913 29.700 -0.028 0.000 0.746 76 E HN -0.574 7.739 8.360 -0.079 0.000 0.450 77 A N -0.368 122.483 122.820 0.052 0.000 2.515 77 A HA -0.254 4.113 4.320 0.079 0.000 0.276 77 A C -0.295 177.377 177.584 0.145 0.000 1.104 77 A CA 1.159 53.267 52.037 0.118 0.000 0.822 77 A CB -0.364 18.756 19.000 0.200 0.000 1.016 77 A HN -0.622 7.533 8.150 0.008 0.000 0.530 78 E N 3.061 123.308 120.200 0.079 0.000 2.079 78 E HA -0.226 4.160 4.350 0.060 0.000 0.191 78 E C 0.801 177.420 176.600 0.031 0.000 0.961 78 E CA 0.880 57.311 56.400 0.051 0.000 0.823 78 E CB 0.202 29.919 29.700 0.028 0.000 0.789 78 E HN 0.084 8.479 8.360 0.059 0.000 0.459 79 D N 1.190 121.607 120.400 0.029 0.000 2.110 79 D HA -0.046 4.594 4.640 0.001 0.000 0.202 79 D C -0.573 175.736 176.300 0.016 0.000 0.975 79 D CA 1.430 55.438 54.000 0.014 0.000 0.839 79 D CB 0.301 41.110 40.800 0.014 0.000 0.996 79 D HN 0.275 8.665 8.370 0.034 0.000 0.464 80 S N -5.111 110.617 115.700 0.048 0.000 2.615 80 S HA 0.185 4.985 4.470 0.053 -0.298 0.268 80 S C -2.334 172.341 174.600 0.125 0.000 1.146 80 S CA -0.403 57.838 58.200 0.068 0.000 0.818 80 S CB 3.107 66.332 63.200 0.042 0.000 1.111 80 S HN -0.716 7.628 8.310 0.056 0.000 0.465 81 L N 0.949 122.274 121.223 0.170 0.000 2.349 81 L HA 0.378 4.797 4.340 0.130 0.000 0.278 81 L C -1.622 175.317 176.870 0.114 0.000 0.996 81 L CA -0.900 54.045 54.840 0.176 0.000 0.825 81 L CB 3.723 45.961 42.059 0.298 0.000 1.243 81 L HN 0.512 8.838 8.230 0.159 0.000 0.412 82 S N 7.762 123.505 115.700 0.073 0.000 2.955 82 S HA 0.139 4.637 4.470 0.046 0.000 0.294 82 S C -1.295 173.328 174.600 0.038 0.000 1.198 82 S CA -0.098 58.130 58.200 0.048 0.000 1.008 82 S CB -0.834 62.387 63.200 0.034 0.000 1.279 82 S HN 0.553 8.903 8.310 0.066 0.000 0.508 83 I N 6.435 127.024 120.570 0.031 0.000 2.392 83 I HA 0.399 4.736 4.170 0.021 -0.155 0.295 83 I C -1.910 174.199 176.117 -0.014 0.000 0.985 83 I CA -1.635 59.668 61.300 0.005 0.000 1.221 83 I CB 3.005 40.987 38.000 -0.030 0.000 1.366 83 I HN -0.452 7.778 8.210 0.034 0.000 0.467 84 T N 9.543 124.093 114.554 -0.006 0.000 2.841 84 T HA 0.636 5.136 4.350 0.007 -0.146 0.283 84 T C -1.157 173.544 174.700 0.001 0.000 1.000 84 T CA -0.946 61.155 62.100 0.002 0.000 0.977 84 T CB 1.870 70.743 68.868 0.007 0.000 0.979 84 T HN 0.064 8.306 8.240 0.003 0.000 0.446 85 V N 0.827 120.749 119.914 0.014 0.000 3.160 85 V HA 0.630 4.761 4.120 0.018 0.000 0.310 85 V C -3.031 173.084 176.094 0.035 0.000 1.181 85 V CA -2.796 59.518 62.300 0.023 0.000 1.047 85 V CB 3.760 35.594 31.823 0.018 0.000 1.068 85 V HN 0.212 8.421 8.190 0.033 0.000 0.441 86 V N -0.160 119.774 119.914 0.032 0.000 2.850 86 V HA 0.434 4.697 4.120 -0.016 -0.152 0.315 86 V C -0.982 175.145 176.094 0.056 0.000 1.064 86 V CA -2.858 59.453 62.300 0.018 0.000 0.979 86 V CB 3.204 35.027 31.823 -0.000 0.000 1.039 86 V HN -0.053 8.158 8.190 0.035 0.000 0.452 87 R N 7.502 128.036 120.500 0.057 0.000 2.402 87 R HA 0.314 4.691 4.340 0.063 0.000 0.290 87 R C -1.398 174.919 176.300 0.029 0.000 1.321 87 R CA -1.058 55.087 56.100 0.075 0.000 1.283 87 R CB -0.327 30.076 30.300 0.172 0.000 1.111 87 R HN -0.044 8.232 8.270 0.009 0.000 0.578 88 C N 3.877 123.186 119.300 0.015 0.000 2.493 88 C HA 0.254 4.715 4.460 0.001 0.000 0.326 88 C C -1.428 173.561 174.990 -0.001 0.000 1.200 88 C CA -1.261 57.760 59.018 0.004 0.000 1.739 88 C CB 1.891 29.633 27.740 0.003 0.000 2.300 88 C HN 0.444 8.686 8.230 0.020 0.000 0.500 89 T N 2.695 117.245 114.554 -0.006 0.000 2.909 89 T HA 0.184 4.529 4.350 -0.009 0.000 0.299 89 T C -0.490 174.206 174.700 -0.007 0.000 1.073 89 T CA -0.755 61.338 62.100 -0.010 0.000 0.999 89 T CB 2.284 71.140 68.868 -0.020 0.000 1.098 89 T HN -0.069 8.168 8.240 -0.006 0.000 0.477 90 S N 4.463 120.159 115.700 -0.006 0.000 2.670 90 S HA -0.032 4.436 4.470 -0.003 0.000 0.328 90 S C -0.741 173.855 174.600 -0.006 0.000 1.179 90 S CA 0.950 59.147 58.200 -0.004 0.000 1.194 90 S CB -0.252 62.947 63.200 -0.003 0.000 1.359 90 S HN 0.302 8.608 8.310 -0.007 0.000 0.555 91 S N 4.831 120.527 115.700 -0.006 0.000 2.478 91 S HA 0.139 4.605 4.470 -0.007 0.000 0.312 91 S C 0.019 174.616 174.600 -0.005 0.000 1.094 91 S CA -0.085 58.111 58.200 -0.006 0.000 1.081 91 S CB 1.390 64.585 63.200 -0.007 0.000 1.007 91 S HN -0.219 8.088 8.310 -0.005 0.000 0.475 92 G N 5.934 114.731 108.800 -0.005 0.000 2.169 92 G HA2 -0.143 3.815 3.960 -0.004 0.000 0.173 92 G HA3 -0.143 3.815 3.960 -0.003 0.000 0.173 92 G C -2.167 172.731 174.900 -0.003 0.000 2.429 92 G CA 0.571 45.668 45.100 -0.004 0.000 1.467 92 G HN 0.203 8.490 8.290 -0.005 0.000 0.454 93 P HA 0.080 4.499 4.420 -0.002 0.000 0.223 93 P C -0.646 176.652 177.300 -0.002 0.000 1.151 93 P CA -0.041 63.058 63.100 -0.002 0.000 0.787 93 P CB 0.167 31.866 31.700 -0.001 0.000 0.788 94 S N 0.892 116.591 115.700 -0.003 0.000 2.885 94 S HA -0.152 4.316 4.470 -0.003 0.000 0.334 94 S C -0.519 174.079 174.600 -0.003 0.000 1.224 94 S CA 1.002 59.200 58.200 -0.003 0.000 1.080 94 S CB 0.113 63.310 63.200 -0.005 0.000 0.801 94 S HN -0.300 7.974 8.310 -0.003 0.034 0.510 95 S N 5.518 121.217 115.700 -0.002 0.000 2.667 95 S HA 0.077 4.546 4.470 -0.003 0.000 0.304 95 S C 0.547 175.146 174.600 -0.002 0.000 1.135 95 S CA -0.624 57.575 58.200 -0.002 0.000 1.125 95 S CB -0.253 62.946 63.200 -0.002 0.000 0.996 95 S HN 0.218 8.527 8.310 -0.002 0.000 0.474 96 G N 0.000 108.798 108.800 -0.003 0.000 5.446 96 G HA2 0.000 nan 3.960 nan 0.000 0.244 96 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 96 G CA 0.000 45.099 45.100 -0.003 0.000 0.502 96 G HN 0.000 8.288 8.290 -0.003 0.000 0.925